PubChemLite - 3-cis-hydroxy-b,e-caroten-3'-one (C40H54O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C\C=C(\C)/C=C/C=C(\C)/C=C/C2C(=CC=CC2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-27,36-37,41H,28-29H2,1-10H3/b12-11-,18-13+,19-14+,25-23+,26-24+,30-16-,31-17+,32-20+,33-21+

InChIKey

HBHHQQIZEXNSHZ-KYFZIPCGSA-N

Compound name

3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.42478	246.8
[M+Na]+	573.40672	254.6
[M+NH4]+	568.45132	251.8
[M+K]+	589.38066	240.9
[M-H]-	549.41022	247.3
[M+Na-2H]-	571.39217	248.3
[M]+	550.41695	247.9
[M]-	550.41805	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

246.8

[M+Na]+

573.40672

254.6

[M+NH4]+

568.45132

251.8

[M+K]+

589.38066

240.9

[M-H]-

549.41022

247.3

[M+Na-2H]-

571.39217

248.3

[M]+

550.41695

247.9

[M]-

550.41805

247.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-cis-hydroxy-b,e-caroten-3'-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe